[2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate

C30H29F2N3O3 — CID 160976861

About [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate

[2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate (PubChem CID 160976861) has the molecular formula C30H29F2N3O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate
• PubChem CID: 160976861
• Molecular Formula: C30H29F2N3O3
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5c(F)cccc5F)C4)cc32)ccc1N
• InChI: InChI=1S/C30H29F2N3O3/c1-18(36)38-29-14-21(9-10-27(29)33)30-23-13-20(7-8-22(23)15-34-30)28(37)12-19-4-3-11-35(16-19)17-24-25(31)5-2-6-26(24)32/h2,5-10,13-14,19H,3-4,11-12,15-17,33H2,1H3/t19-/m0/s1
• InChIKey: XYZGBOKRUOOQDT-IBGZPJMESA-N
• XLogP: 5.31
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate?

The IUPAC name of [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate (CID 160976861) is [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate.

What is the SMILES notation for [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate?

The canonical SMILES for [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate is CC(=O)Oc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5c(F)cccc5F)C4)cc32)ccc1N.

What is the InChIKey of [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate?

The InChIKey is XYZGBOKRUOOQDT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29F2N3O3/c1-18(36)38-29-14-21(9-10-27(29)33)30-23-13-20(7-8-22(23)15-34-30)28(37)12-19-4-3-11-35(16-19)17-24-25(31)5-2-6-26(24)32/h2,5-10,13-14,19H,3-4,11-12,15-17,33H2,1H3/t19-/m0/s1.

What are the key properties of [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate?

[2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate has a molecular weight of 517.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate is sourced from PubChem (CID 160976861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).